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	hartrees
Energy at 0K	-157.228954
Energy at 298.15K	-157.236918
HF Energy	-157.228954
Nuclear repulsion energy	117.510832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3100	14.46
2	A	3161	3020	3.75
3	A	3149	3008	27.74
4	A	3133	2992	30.24
5	A	3130	2990	31.34
6	A	3095	2956	5.94
7	A	3054	2918	28.80
8	A	3046	2909	23.18
9	A	1739	1661	14.70
10	A	1511	1443	7.35
11	A	1504	1437	6.16
12	A	1487	1420	4.90
13	A	1462	1396	2.79
14	A	1424	1360	3.14
15	A	1358	1297	1.37
16	A	1331	1271	0.79
17	A	1300	1242	0.09
18	A	1209	1155	0.38
19	A	1108	1058	4.12
20	A	1048	1001	5.29
21	A	1037	991	6.01
22	A	998	953	2.84
23	A	958	915	50.61
24	A	870	831	2.44
25	A	808	772	3.54
26	A	657	628	11.21
27	A	443	423	0.82
28	A	317	302	0.65
29	A	230	220	0.03
30	A	99	94	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.719	-0.246	-0.287
C2	0.536	0.524	0.300
C3	-0.716	-0.297	0.331
C4	-1.852	0.017	-0.272
H5	-0.656	-1.229	0.889
H6	1.530	-0.509	-1.329
H7	2.633	0.346	-0.247
H8	1.895	-1.172	0.263
H9	0.785	0.828	1.321
H10	0.362	1.440	-0.267
H11	-1.953	0.935	-0.840
H12	-2.720	-0.627	-0.218

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5284	2.5125	3.5804	2.8264	1.0906	1.0903	1.0913	2.1477	2.1644	3.8968	4.4556
C2	1.5284		1.4975	2.5073	2.2000	2.1696	2.1745	2.1735	1.0943	1.0917	2.7687	3.4921
C3	2.5125	1.4975		1.3238	1.0874	2.8010	3.4591	2.7546	2.1204	2.1305	2.1023	2.1040
C4	3.5804	2.5073	1.3238		2.0803	3.5824	4.4974	3.9673	3.1853	2.6323	1.0841	1.0821
H5	2.8264	2.2000	1.0874	2.0803		3.1960	3.8197	2.6276	2.5478	3.0818	3.0579	2.4178
H6	1.0906	2.1696	2.8010	3.5824	3.1960		1.7661	1.7621	3.0603	2.5084	3.8028	4.3946
H7	1.0903	2.1745	3.4591	4.4974	3.8197	1.7661		1.7634	2.4715	2.5210	4.6623	5.4411
H8	1.0913	2.1735	2.7546	3.9673	2.6276	1.7621	1.7634		2.5204	3.0750	4.5239	4.6720
H9	2.1477	1.0943	2.1204	3.1853	2.5478	3.0603	2.4715	2.5204		1.7543	3.4898	4.0947
H10	2.1644	1.0917	2.1305	2.6323	3.0818	2.5084	2.5210	3.0750	1.7543		2.4385	3.7117
H11	3.8968	2.7687	2.1023	1.0841	3.0579	3.8028	4.6623	4.5239	3.4898	2.4385		1.8474
H12	4.4556	3.4921	2.1040	1.0821	2.4178	4.3946	5.4411	4.6720	4.0947	3.7117	1.8474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.266	C1	C2	H9	108.825
C1	C2	H10	110.286	C2	C1	H6	110.769
C2	C1	H7	111.171	C2	C1	H8	111.033
C2	C3	C4	125.307	C2	C3	H5	115.755
C3	C2	H9	108.803	C3	C2	H10	109.750
C3	C4	H11	121.315	C3	C4	H12	121.644
C4	C3	H5	118.931	H6	C1	H7	108.152
H6	C1	H8	107.723	H7	C1	H8	107.853
H9	C2	H10	106.740	H11	C4	H12	117.041

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.232
2	C	-0.034
3	C	-0.132
4	C	-0.220
5	H	0.096
6	H	0.081
7	H	0.081
8	H	0.071
9	H	0.063
10	H	0.050
11	H	0.078
12	H	0.098

	x	y	z	Total
	0.403	0.059	0.100	0.419
CHELPG
AIM
ESP

	x	y	z
x	9.363	-0.167	0.747
y	-0.167	6.584	-0.335
z	0.747	-0.335	6.373

<r²>	102.277
(<r²>)^1/2	10.113

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)